REMARK Name = BDB036658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.161 -5.099 -0.214 0.00 0.00 -0.196 N ATOM 2 H LIG 1 0.180 -5.678 0.552 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -2.641 -1.536 -2.163 0.00 0.00 +0.142 A ATOM 4 C LIG 1 -3.441 -0.933 -1.158 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.423 -1.451 0.143 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -2.587 -2.539 0.382 0.00 0.00 +0.171 A ATOM 7 C LIG 1 -1.776 -3.142 -0.564 0.00 0.00 +0.068 A ATOM 8 C LIG 1 -1.121 -4.170 0.170 0.00 0.00 +0.188 A ATOM 9 N LIG 1 -1.540 -4.207 1.440 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 -2.449 -3.176 1.572 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 -1.817 -2.639 -1.879 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 -1.842 -1.392 -4.410 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -2.765 -0.965 -3.414 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 -4.227 0.192 -1.523 0.00 0.00 -0.297 N ATOM 15 H LIG 1 -4.253 0.267 -2.542 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.714 1.188 -0.747 0.00 0.00 +0.119 A ATOM 17 N LIG 1 -5.604 2.089 -1.274 0.00 0.00 -0.264 N ATOM 18 H LIG 1 -5.987 2.100 -2.211 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 -6.009 3.037 -0.411 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 -5.337 2.740 0.703 0.00 0.00 +0.068 A ATOM 21 C LIG 1 -4.515 1.605 0.549 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 -5.481 3.600 1.990 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -4.289 3.850 2.877 0.00 0.00 +0.010 C ATOM 24 C LIG 1 -5.401 2.957 3.351 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 1.046 -4.826 -1.342 0.00 0.00 +0.081 S ATOM 26 O LIG 1 0.409 -4.822 -2.643 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 2.101 -5.781 -1.067 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 1.696 -3.218 -0.959 0.00 0.00 +0.191 A ATOM 29 C LIG 1 2.054 -2.917 0.366 0.00 0.00 +0.151 A ATOM 30 C LIG 1 2.533 -1.633 0.670 0.00 0.00 +0.059 A ATOM 31 C LIG 1 2.658 -0.626 -0.309 0.00 0.00 +0.026 A ATOM 32 C LIG 1 2.304 -0.966 -1.623 0.00 0.00 +0.059 A ATOM 33 C LIG 1 1.856 -2.250 -1.953 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 3.144 0.726 0.032 0.00 0.00 +0.160 A ATOM 35 N LIG 1 3.283 1.617 -0.962 0.00 0.00 -0.234 NA ATOM 36 C LIG 1 3.727 2.849 -0.610 0.00 0.00 +0.137 A ATOM 37 C LIG 1 4.066 3.263 0.672 0.00 0.00 +0.066 A ATOM 38 C LIG 1 3.861 2.245 1.594 0.00 0.00 +0.137 A ATOM 39 N LIG 1 3.420 0.992 1.319 0.00 0.00 -0.234 NA BRANCH 37 40 ATOM 40 N LIG 1 4.509 4.545 0.996 0.00 0.00 -0.334 N ATOM 41 C LIG 1 4.970 5.423 -0.079 0.00 0.00 +0.129 C ATOM 42 C LIG 1 5.131 4.763 2.302 0.00 0.00 +0.129 C ENDBRANCH 37 40 ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 1.931 -3.914 1.297 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 2.027 -3.558 2.672 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 1.529 -2.465 -3.263 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 2.675 -2.893 -4.003 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11